Information card for entry 1508813

Structure parameters

• Formula: C13 H13 F3 N2 O5 S
• Calculated formula: C13 H13 F3 N2 O5 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H]2O[C@]2([C@H]1C)C)C(F)(F)F)c1ccc(N(=O)=O)cc1
• Title of publication: Diastereoselective Synthesis of CF(3)-Substituted, Epoxide-Fused Heterocycles with β-(Trifluoromethyl)vinylsulfonium Salts.
• Authors of publication: Fritz, Sven P.; West, Thomas H.; McGarrigle, Eoghan M.; Aggarwal, Varinder K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6370 - 6373
• a: 11.2358 ± 0.0009 Å
• b: 12.4002 ± 0.001 Å
• c: 11.5916 ± 0.0009 Å
• α: 90°
• β: 109.454 ± 0.004°
• γ: 90°
• Cell volume: 1522.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No